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ENAMINE-ZINC06543662

 MMsINC code: MMs01669969
Type: Neutral
Formula: C18H23N3O4
SMILES:   o1nc(CC)c(C(=O)N(CC(=O)Nc2ccc(OC)cc2)CC)c1C
InChI:   InChI=1/C18H23N3O4/c1-5-15-17(12(3)25-20-15)18(23)21(6-2)11-16(22)19-13-7-9-14(24-4)10-8-13/h7-10H,5-6,11H2,1-4H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -3.27394  SlogP: 2.65479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759731  Sterimol/B1: 2.18432  Sterimol/B2: 3.21738  Sterimol/B3: 4.55897
  Sterimol/B4: 8.40949  Sterimol/L: 17.8493 
 
 Surface and Volume Properties
  Accessible surface: 616.19  Positive charged surface: 399.791  Negative charged surface: 216.399  Volume: 335.625
  Hydrophobic surface: 485.122  Hydrophilic surface: 131.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.